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3-Methoxybenzylamine
CAS: 5071-96-5 | C8H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5071-96-5
Molecular Formula:
C8H11NO
Molecular Weight:
137.18200000000002 g/mol
Names and Synonyms:
3-Methoxybenzylamine
Benzenemethanamine, 3-methoxy-
Benzylamine, m-methoxy-
3-Methoxybenzenemethanamine
3-Methoxybenzylamine
m-Methoxybenzylamine
(3-Methoxyphenyl)methanamine
[(3-Methoxyphenyl)methyl]amine
NSC 162042
[[3-(Methyloxy)phenyl]methyl]amine
1-[3-(Methyloxy)phenyl]methanamine
1-(3-Methoxyphenyl)methanamine
Identifiers:
SMILES:
COc1cccc(CN)c1
InChI:
InChI=1S/C8H11NO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6,9H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 137.18200000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.084063972 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.25 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.1539 | RDKit |
| molecular_mass | 137.18 g/mol | Legacy Database |
| cas-boiling-point | 131 °C @ Press: 26 Torr None | Legacy Database |
| cas-canonical-smile | O(C1=CC=CC(=C1)CN)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H11NO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6,9H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GRRIMVWABNHKBX-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Methoxybenzylamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.88540000000001 | RDKit |
